Molecule card · MolClass #32757
47195415
47195415: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 47195415Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32757
- InChIKey
- UBVAUDSYAZGUDY-UHFFFAOYSA-N
- Canonical SMILES
- OCc2cccc[n+]2(CCc1ccccc1)
- Standard InChI
- InChI=1S/C14H16NO/c16-12-14-8-4-5-10-15(14)11-9-13-6-2-1-3-7-13/h1-8,10,16H,9,11-12H2/q+1
- Stored Murcko scaffold
- c1ccc(cc1)CC[n+]2ccccc2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- 49670724#32581
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 24.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 214.283 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.387
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 47195415